USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 177 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -160:sc= -0.25 USER MOD Single : A 3 GLN : amide:sc= 0.369 K(o=0.37,f=-5.1!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 12 GLN : amide:sc= 0.924 K(o=0.92,f=0) USER MOD Single : A 13 TYR OH : rot -165:sc= 1.19 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 26:sc= 0.648 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 15:sc= 0.507 USER MOD Single : A 26 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -145:sc= 0.889 (180deg=-0.14) USER MOD Single : A 29 THR OG1 : rot -104:sc= 0.165 USER MOD Single : A 30 THR OG1 : rot -100:sc= 0.283 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -1.162 9.955 4.752 1.00 0.00 N HETATM 2 CA PCA A 1 -0.329 9.685 5.908 1.00 0.00 C HETATM 3 CB PCA A 1 0.020 11.068 6.476 1.00 0.00 C HETATM 4 CG PCA A 1 -1.175 11.911 6.025 1.00 0.00 C HETATM 5 CD PCA A 1 -1.719 11.163 4.819 1.00 0.00 C HETATM 6 OE PCA A 1 -2.447 11.694 3.998 1.00 0.00 O HETATM 7 C PCA A 1 -1.128 8.846 6.901 1.00 0.00 C HETATM 8 O PCA A 1 -1.874 9.382 7.720 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.629 10.527 4.066 1.00 0.00 H new HETATM 0 HA PCA A 1 0.577 9.126 5.675 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.119 11.050 7.561 1.00 0.00 H new HETATM 0 HB3 PCA A 1 0.960 11.447 6.076 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -1.923 11.996 6.813 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -0.872 12.925 5.763 1.00 0.00 H new ATOM 14 N THR A 2 -1.006 7.525 6.815 1.00 0.00 N ATOM 15 CA THR A 2 -1.620 6.594 7.754 1.00 0.00 C ATOM 16 C THR A 2 -0.697 5.378 7.852 1.00 0.00 C ATOM 17 O THR A 2 0.468 5.531 8.211 1.00 0.00 O ATOM 18 CB THR A 2 -3.076 6.312 7.332 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.740 7.512 6.987 1.00 0.00 O ATOM 20 CG2 THR A 2 -3.882 5.660 8.460 1.00 0.00 C ATOM 0 H THR A 2 -0.469 7.065 6.080 1.00 0.00 H new ATOM 0 HA THR A 2 -1.715 6.995 8.763 1.00 0.00 H new ATOM 0 HB THR A 2 -3.019 5.637 6.478 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.709 7.374 7.032 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.902 5.478 8.121 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.418 4.714 8.738 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.900 6.323 9.325 1.00 0.00 H new ATOM 28 N GLN A 3 -1.170 4.190 7.471 1.00 0.00 N ATOM 29 CA GLN A 3 -0.314 3.030 7.233 1.00 0.00 C ATOM 30 C GLN A 3 0.853 3.401 6.314 1.00 0.00 C ATOM 31 O GLN A 3 1.965 2.900 6.474 1.00 0.00 O ATOM 32 CB GLN A 3 -1.123 1.920 6.554 1.00 0.00 C ATOM 33 CG GLN A 3 -2.277 1.397 7.410 1.00 0.00 C ATOM 34 CD GLN A 3 -3.007 0.275 6.780 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.754 -0.167 5.662 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.934 -0.180 7.588 1.00 0.00 N ATOM 0 H GLN A 3 -2.162 4.006 7.319 1.00 0.00 H new ATOM 0 HA GLN A 3 0.070 2.690 8.195 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.521 2.296 5.612 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.457 1.092 6.311 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.887 1.072 8.375 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.974 2.212 7.606 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.072 0.253 8.501 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.517 -0.967 7.303 1.00 0.00 H new ATOM 43 N CYS A 4 0.556 4.243 5.321 1.00 0.00 N ATOM 44 CA CYS A 4 1.452 4.674 4.264 1.00 0.00 C ATOM 45 C CYS A 4 1.178 6.135 3.939 1.00 0.00 C ATOM 46 O CYS A 4 0.168 6.694 4.370 1.00 0.00 O ATOM 47 CB CYS A 4 1.206 3.836 3.009 1.00 0.00 C ATOM 48 SG CYS A 4 -0.517 3.783 2.429 1.00 0.00 S ATOM 0 H CYS A 4 -0.370 4.661 5.235 1.00 0.00 H new ATOM 0 HA CYS A 4 2.484 4.550 4.593 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.830 4.226 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.537 2.816 3.204 1.00 0.00 H new ATOM 52 N GLN A 5 2.086 6.719 3.161 1.00 0.00 N ATOM 53 CA GLN A 5 1.949 7.991 2.472 1.00 0.00 C ATOM 54 C GLN A 5 1.736 7.750 0.972 1.00 0.00 C ATOM 55 O GLN A 5 1.001 8.501 0.334 1.00 0.00 O ATOM 56 CB GLN A 5 3.211 8.838 2.685 1.00 0.00 C ATOM 57 CG GLN A 5 3.418 9.188 4.163 1.00 0.00 C ATOM 58 CD GLN A 5 4.659 10.049 4.366 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.629 9.624 4.983 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.644 11.275 3.849 1.00 0.00 N ATOM 0 H GLN A 5 2.993 6.286 2.987 1.00 0.00 H new ATOM 0 HA GLN A 5 1.088 8.523 2.876 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.080 8.295 2.315 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.136 9.755 2.101 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.542 9.717 4.539 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.511 8.271 4.745 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.824 11.604 3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.453 11.886 3.962 1.00 0.00 H new ATOM 67 N SER A 6 2.388 6.738 0.384 1.00 0.00 N ATOM 68 CA SER A 6 2.299 6.460 -1.046 1.00 0.00 C ATOM 69 C SER A 6 2.536 4.994 -1.339 1.00 0.00 C ATOM 70 O SER A 6 2.898 4.209 -0.472 1.00 0.00 O ATOM 71 CB SER A 6 3.278 7.317 -1.858 1.00 0.00 C ATOM 72 OG SER A 6 4.461 7.609 -1.138 1.00 0.00 O ATOM 0 H SER A 6 2.991 6.091 0.892 1.00 0.00 H new ATOM 0 HA SER A 6 1.285 6.720 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.536 6.795 -2.780 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.790 8.249 -2.145 1.00 0.00 H new ATOM 0 HG SER A 6 5.056 8.155 -1.694 1.00 0.00 H new ATOM 77 N VAL A 7 2.324 4.617 -2.596 1.00 0.00 N ATOM 78 CA VAL A 7 2.424 3.240 -3.029 1.00 0.00 C ATOM 79 C VAL A 7 3.793 2.638 -2.666 1.00 0.00 C ATOM 80 O VAL A 7 3.877 1.492 -2.232 1.00 0.00 O ATOM 81 CB VAL A 7 2.084 3.193 -4.524 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.197 3.728 -5.435 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.710 1.770 -4.906 1.00 0.00 C ATOM 0 H VAL A 7 2.077 5.267 -3.342 1.00 0.00 H new ATOM 0 HA VAL A 7 1.709 2.607 -2.504 1.00 0.00 H new ATOM 0 HB VAL A 7 1.239 3.864 -4.680 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.879 3.661 -6.476 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.403 4.769 -5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.100 3.135 -5.292 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.467 1.730 -5.968 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.549 1.106 -4.701 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.845 1.452 -4.324 1.00 0.00 H new ATOM 93 N ARG A 8 4.849 3.452 -2.785 1.00 0.00 N ATOM 94 CA ARG A 8 6.197 3.255 -2.284 1.00 0.00 C ATOM 95 C ARG A 8 6.248 2.535 -0.934 1.00 0.00 C ATOM 96 O ARG A 8 7.079 1.656 -0.711 1.00 0.00 O ATOM 97 CB ARG A 8 6.790 4.669 -2.200 1.00 0.00 C ATOM 98 CG ARG A 8 8.175 4.765 -1.562 1.00 0.00 C ATOM 99 CD ARG A 8 8.116 5.026 -0.047 1.00 0.00 C ATOM 100 NE ARG A 8 9.440 5.371 0.488 1.00 0.00 N ATOM 101 CZ ARG A 8 9.682 5.739 1.757 1.00 0.00 C ATOM 102 NH1 ARG A 8 8.707 5.729 2.669 1.00 0.00 N ATOM 103 NH2 ARG A 8 10.915 6.119 2.111 1.00 0.00 N ATOM 0 H ARG A 8 4.765 4.340 -3.279 1.00 0.00 H new ATOM 0 HA ARG A 8 6.766 2.600 -2.944 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.844 5.082 -3.207 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.104 5.299 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.720 3.839 -1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.737 5.566 -2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.417 5.837 0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.735 4.141 0.462 1.00 0.00 H new ATOM 0 HE ARG A 8 10.234 5.328 -0.151 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.765 5.440 2.405 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.904 6.011 3.629 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.664 6.128 1.419 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.106 6.400 3.073 1.00 0.00 H new ATOM 114 N ASP A 9 5.389 2.939 -0.003 1.00 0.00 N ATOM 115 CA ASP A 9 5.331 2.392 1.333 1.00 0.00 C ATOM 116 C ASP A 9 4.782 0.975 1.237 1.00 0.00 C ATOM 117 O ASP A 9 5.413 0.018 1.697 1.00 0.00 O ATOM 118 CB ASP A 9 4.426 3.331 2.123 1.00 0.00 C ATOM 119 CG ASP A 9 5.019 4.723 2.238 1.00 0.00 C ATOM 120 OD1 ASP A 9 6.240 4.828 2.485 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.239 5.672 2.025 1.00 0.00 O ATOM 0 H ASP A 9 4.701 3.674 -0.169 1.00 0.00 H new ATOM 0 HA ASP A 9 6.299 2.324 1.830 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.452 3.390 1.638 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.261 2.923 3.120 1.00 0.00 H new ATOM 125 N CYS A 10 3.628 0.816 0.577 1.00 0.00 N ATOM 126 CA CYS A 10 3.101 -0.527 0.402 1.00 0.00 C ATOM 127 C CYS A 10 4.093 -1.435 -0.303 1.00 0.00 C ATOM 128 O CYS A 10 4.129 -2.614 0.003 1.00 0.00 O ATOM 129 CB CYS A 10 1.729 -0.649 -0.263 1.00 0.00 C ATOM 130 SG CYS A 10 0.658 -1.870 0.548 1.00 0.00 S ATOM 0 H CYS A 10 3.069 1.568 0.175 1.00 0.00 H new ATOM 0 HA CYS A 10 2.944 -0.852 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.237 0.324 -0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.861 -0.926 -1.309 1.00 0.00 H new ATOM 134 N GLN A 11 4.889 -0.923 -1.246 1.00 0.00 N ATOM 135 CA GLN A 11 5.869 -1.742 -1.957 1.00 0.00 C ATOM 136 C GLN A 11 6.875 -2.395 -0.995 1.00 0.00 C ATOM 137 O GLN A 11 7.516 -3.378 -1.358 1.00 0.00 O ATOM 138 CB GLN A 11 6.564 -0.910 -3.040 1.00 0.00 C ATOM 139 CG GLN A 11 5.602 -0.630 -4.204 1.00 0.00 C ATOM 140 CD GLN A 11 6.142 0.401 -5.192 1.00 0.00 C ATOM 141 OE1 GLN A 11 7.199 0.990 -4.993 1.00 0.00 O ATOM 142 NE2 GLN A 11 5.410 0.639 -6.277 1.00 0.00 N ATOM 0 H GLN A 11 4.872 0.056 -1.533 1.00 0.00 H new ATOM 0 HA GLN A 11 5.341 -2.561 -2.446 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.914 0.031 -2.615 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.443 -1.441 -3.406 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.401 -1.561 -4.733 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.651 -0.278 -3.805 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.534 0.137 -6.421 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.725 1.324 -6.964 1.00 0.00 H new ATOM 149 N GLN A 12 7.016 -1.869 0.228 1.00 0.00 N ATOM 150 CA GLN A 12 7.793 -2.502 1.286 1.00 0.00 C ATOM 151 C GLN A 12 6.914 -3.488 2.067 1.00 0.00 C ATOM 152 O GLN A 12 7.351 -4.595 2.363 1.00 0.00 O ATOM 153 CB GLN A 12 8.398 -1.419 2.186 1.00 0.00 C ATOM 154 CG GLN A 12 9.431 -0.582 1.413 1.00 0.00 C ATOM 155 CD GLN A 12 9.587 0.806 2.019 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.375 1.013 2.937 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.838 1.778 1.511 1.00 0.00 N ATOM 0 H GLN A 12 6.589 -0.986 0.507 1.00 0.00 H new ATOM 0 HA GLN A 12 8.614 -3.077 0.859 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.608 -0.771 2.564 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.872 -1.882 3.051 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.394 -1.093 1.419 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.123 -0.493 0.371 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.191 1.578 0.748 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.910 2.725 1.884 1.00 0.00 H new ATOM 164 N TYR A 13 5.676 -3.102 2.404 1.00 0.00 N ATOM 165 CA TYR A 13 4.765 -3.979 3.151 1.00 0.00 C ATOM 166 C TYR A 13 4.319 -5.225 2.357 1.00 0.00 C ATOM 167 O TYR A 13 3.959 -6.235 2.957 1.00 0.00 O ATOM 168 CB TYR A 13 3.520 -3.202 3.605 1.00 0.00 C ATOM 169 CG TYR A 13 3.717 -2.144 4.683 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.731 -2.524 6.038 1.00 0.00 C ATOM 171 CD2 TYR A 13 3.632 -0.777 4.359 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.597 -1.551 7.049 1.00 0.00 C ATOM 173 CE2 TYR A 13 3.494 0.193 5.362 1.00 0.00 C ATOM 174 CZ TYR A 13 3.442 -0.196 6.709 1.00 0.00 C ATOM 175 OH TYR A 13 3.174 0.728 7.674 1.00 0.00 O ATOM 0 H TYR A 13 5.283 -2.190 2.172 1.00 0.00 H new ATOM 0 HA TYR A 13 5.333 -4.329 4.013 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.086 -2.717 2.730 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.786 -3.921 3.967 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.845 -3.565 6.304 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.674 -0.471 3.324 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.613 -1.847 8.087 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.428 1.238 5.098 1.00 0.00 H new ATOM 0 HH TYR A 13 2.865 1.558 7.255 1.00 0.00 H new ATOM 184 N CYS A 14 4.271 -5.144 1.025 1.00 0.00 N ATOM 185 CA CYS A 14 3.610 -6.086 0.126 1.00 0.00 C ATOM 186 C CYS A 14 4.405 -6.168 -1.167 1.00 0.00 C ATOM 187 O CYS A 14 4.858 -5.146 -1.677 1.00 0.00 O ATOM 188 CB CYS A 14 2.191 -5.597 -0.218 1.00 0.00 C ATOM 189 SG CYS A 14 0.953 -5.962 1.051 1.00 0.00 S ATOM 0 H CYS A 14 4.717 -4.378 0.520 1.00 0.00 H new ATOM 0 HA CYS A 14 3.552 -7.058 0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.220 -4.520 -0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.879 -6.055 -1.157 1.00 0.00 H new ATOM 193 N LEU A 15 4.526 -7.372 -1.729 1.00 0.00 N ATOM 194 CA LEU A 15 5.177 -7.570 -3.018 1.00 0.00 C ATOM 195 C LEU A 15 4.382 -6.839 -4.108 1.00 0.00 C ATOM 196 O LEU A 15 4.959 -6.116 -4.915 1.00 0.00 O ATOM 197 CB LEU A 15 5.311 -9.080 -3.297 1.00 0.00 C ATOM 198 CG LEU A 15 6.484 -9.496 -4.206 1.00 0.00 C ATOM 199 CD1 LEU A 15 6.478 -8.809 -5.574 1.00 0.00 C ATOM 200 CD2 LEU A 15 7.843 -9.294 -3.525 1.00 0.00 C ATOM 0 H LEU A 15 4.176 -8.231 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 15 6.182 -7.149 -3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.414 -9.598 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.384 -9.429 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 15 6.332 -10.561 -4.382 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.333 -9.152 -6.157 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.557 -9.056 -6.101 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.540 -7.729 -5.439 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.639 -9.601 -4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.969 -8.242 -3.269 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.888 -9.896 -2.617 1.00 0.00 H new ATOM 211 N THR A 16 3.052 -7.008 -4.112 1.00 0.00 N ATOM 212 CA THR A 16 2.185 -6.493 -5.168 1.00 0.00 C ATOM 213 C THR A 16 1.026 -5.651 -4.614 1.00 0.00 C ATOM 214 O THR A 16 -0.126 -6.100 -4.594 1.00 0.00 O ATOM 215 CB THR A 16 1.683 -7.667 -6.024 1.00 0.00 C ATOM 216 OG1 THR A 16 2.755 -8.541 -6.318 1.00 0.00 O ATOM 217 CG2 THR A 16 1.102 -7.142 -7.340 1.00 0.00 C ATOM 0 H THR A 16 2.551 -7.508 -3.378 1.00 0.00 H new ATOM 0 HA THR A 16 2.765 -5.816 -5.795 1.00 0.00 H new ATOM 0 HB THR A 16 0.913 -8.200 -5.467 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.428 -9.288 -6.862 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.748 -7.979 -7.941 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.270 -6.470 -7.128 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.874 -6.602 -7.889 1.00 0.00 H new ATOM 225 N PRO A 17 1.295 -4.416 -4.167 1.00 0.00 N ATOM 226 CA PRO A 17 0.265 -3.567 -3.641 1.00 0.00 C ATOM 227 C PRO A 17 -0.788 -3.178 -4.673 1.00 0.00 C ATOM 228 O PRO A 17 -0.540 -3.160 -5.881 1.00 0.00 O ATOM 229 CB PRO A 17 0.954 -2.387 -2.963 1.00 0.00 C ATOM 230 CG PRO A 17 2.432 -2.529 -3.258 1.00 0.00 C ATOM 231 CD PRO A 17 2.530 -3.990 -3.564 1.00 0.00 C ATOM 0 HA PRO A 17 -0.327 -4.107 -2.901 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.571 -1.441 -3.346 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.770 -2.394 -1.889 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.745 -1.911 -4.100 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.050 -2.245 -2.407 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.365 -4.180 -4.238 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.721 -4.556 -2.652 1.00 0.00 H new ATOM 236 N ASP A 18 -1.990 -2.888 -4.184 1.00 0.00 N ATOM 237 CA ASP A 18 -3.085 -2.324 -4.939 1.00 0.00 C ATOM 238 C ASP A 18 -2.813 -0.832 -5.023 1.00 0.00 C ATOM 239 O ASP A 18 -2.537 -0.313 -6.105 1.00 0.00 O ATOM 240 CB ASP A 18 -4.429 -2.645 -4.268 1.00 0.00 C ATOM 241 CG ASP A 18 -5.618 -2.275 -5.144 1.00 0.00 C ATOM 242 OD1 ASP A 18 -5.461 -2.288 -6.381 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.683 -1.950 -4.568 1.00 0.00 O ATOM 0 H ASP A 18 -2.230 -3.050 -3.206 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.154 -2.748 -5.941 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.470 -3.709 -4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.497 -2.108 -3.322 1.00 0.00 H new ATOM 247 N ARG A 19 -2.846 -0.168 -3.861 1.00 0.00 N ATOM 248 CA ARG A 19 -2.686 1.266 -3.733 1.00 0.00 C ATOM 249 C ARG A 19 -2.312 1.586 -2.291 1.00 0.00 C ATOM 250 O ARG A 19 -2.765 0.911 -1.372 1.00 0.00 O ATOM 251 CB ARG A 19 -4.005 1.994 -4.055 1.00 0.00 C ATOM 252 CG ARG A 19 -5.253 1.137 -3.895 1.00 0.00 C ATOM 253 CD ARG A 19 -6.569 1.699 -4.442 1.00 0.00 C ATOM 254 NE ARG A 19 -7.473 0.556 -4.620 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.340 0.373 -5.620 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.891 1.421 -6.241 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.617 -0.880 -5.983 1.00 0.00 N ATOM 0 H ARG A 19 -2.989 -0.636 -2.966 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.914 1.595 -4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.092 2.866 -3.406 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.961 2.363 -5.080 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.068 0.179 -4.381 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.389 0.935 -2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.996 2.427 -3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.406 2.215 -5.388 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.435 -0.173 -3.907 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.650 2.369 -5.952 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.552 1.272 -7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.172 -1.661 -5.501 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.274 -1.057 -6.743 1.00 0.00 H new ATOM 268 N CYS A 20 -1.607 2.699 -2.098 1.00 0.00 N ATOM 269 CA CYS A 20 -1.771 3.471 -0.878 1.00 0.00 C ATOM 270 C CYS A 20 -2.989 4.361 -1.114 1.00 0.00 C ATOM 271 O CYS A 20 -2.966 5.193 -2.022 1.00 0.00 O ATOM 272 CB CYS A 20 -0.519 4.292 -0.586 1.00 0.00 C ATOM 273 SG CYS A 20 -0.667 5.241 0.948 1.00 0.00 S ATOM 0 H CYS A 20 -0.930 3.078 -2.760 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.918 2.832 -0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.342 3.627 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.331 4.973 -1.416 1.00 0.00 H new ATOM 277 N SER A 21 -4.100 4.115 -0.422 1.00 0.00 N ATOM 278 CA SER A 21 -5.371 4.766 -0.674 1.00 0.00 C ATOM 279 C SER A 21 -6.243 4.639 0.573 1.00 0.00 C ATOM 280 O SER A 21 -6.051 3.712 1.351 1.00 0.00 O ATOM 281 CB SER A 21 -6.022 4.125 -1.910 1.00 0.00 C ATOM 282 OG SER A 21 -5.533 4.777 -3.065 1.00 0.00 O ATOM 0 H SER A 21 -4.136 3.443 0.344 1.00 0.00 H new ATOM 0 HA SER A 21 -5.239 5.828 -0.882 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.791 3.060 -1.950 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.107 4.214 -1.856 1.00 0.00 H new ATOM 0 HG SER A 21 -4.650 5.158 -2.876 1.00 0.00 H new ATOM 287 N TYR A 22 -7.171 5.578 0.784 1.00 0.00 N ATOM 288 CA TYR A 22 -8.076 5.582 1.935 1.00 0.00 C ATOM 289 C TYR A 22 -7.322 5.375 3.261 1.00 0.00 C ATOM 290 O TYR A 22 -7.765 4.638 4.138 1.00 0.00 O ATOM 291 CB TYR A 22 -9.198 4.570 1.710 1.00 0.00 C ATOM 292 CG TYR A 22 -10.423 4.730 2.591 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.341 5.765 2.334 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.684 3.805 3.619 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.506 5.883 3.112 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.849 3.924 4.398 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.759 4.964 4.145 1.00 0.00 C ATOM 298 OH TYR A 22 -13.895 5.080 4.888 1.00 0.00 O ATOM 0 H TYR A 22 -7.315 6.365 0.152 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.536 6.566 2.024 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.513 4.632 0.668 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.794 3.569 1.862 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.150 6.470 1.538 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.988 3.002 3.810 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.207 6.681 2.916 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -12.044 3.216 5.190 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.921 4.367 5.560 1.00 0.00 H new ATOM 307 N GLY A 23 -6.156 6.014 3.392 1.00 0.00 N ATOM 308 CA GLY A 23 -5.284 5.855 4.548 1.00 0.00 C ATOM 309 C GLY A 23 -4.978 4.383 4.841 1.00 0.00 C ATOM 310 O GLY A 23 -4.996 3.951 5.992 1.00 0.00 O ATOM 0 H GLY A 23 -5.792 6.660 2.691 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.351 6.391 4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.754 6.308 5.421 1.00 0.00 H new ATOM 314 N THR A 24 -4.711 3.587 3.807 1.00 0.00 N ATOM 315 CA THR A 24 -4.469 2.159 3.921 1.00 0.00 C ATOM 316 C THR A 24 -3.584 1.736 2.752 1.00 0.00 C ATOM 317 O THR A 24 -3.776 2.204 1.633 1.00 0.00 O ATOM 318 CB THR A 24 -5.821 1.424 3.952 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.421 1.623 5.217 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.713 -0.087 3.727 1.00 0.00 C ATOM 0 H THR A 24 -4.657 3.929 2.848 1.00 0.00 H new ATOM 0 HA THR A 24 -3.948 1.904 4.844 1.00 0.00 H new ATOM 0 HB THR A 24 -6.411 1.838 3.134 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.967 2.356 5.683 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.707 -0.532 3.763 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.265 -0.279 2.752 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.090 -0.527 4.505 1.00 0.00 H new ATOM 328 N CYS A 25 -2.597 0.873 3.003 1.00 0.00 N ATOM 329 CA CYS A 25 -1.798 0.284 1.938 1.00 0.00 C ATOM 330 C CYS A 25 -2.490 -1.020 1.524 1.00 0.00 C ATOM 331 O CYS A 25 -2.298 -2.092 2.089 1.00 0.00 O ATOM 332 CB CYS A 25 -0.301 0.269 2.300 1.00 0.00 C ATOM 333 SG CYS A 25 0.554 -1.283 2.526 1.00 0.00 S ATOM 0 H CYS A 25 -2.335 0.569 3.941 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.761 0.880 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.226 0.817 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.186 0.839 3.222 1.00 0.00 H new ATOM 337 N TYR A 26 -3.418 -0.877 0.578 1.00 0.00 N ATOM 338 CA TYR A 26 -4.199 -1.955 0.000 1.00 0.00 C ATOM 339 C TYR A 26 -3.273 -2.815 -0.850 1.00 0.00 C ATOM 340 O TYR A 26 -2.440 -2.246 -1.559 1.00 0.00 O ATOM 341 CB TYR A 26 -5.276 -1.330 -0.894 1.00 0.00 C ATOM 342 CG TYR A 26 -6.410 -0.676 -0.136 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.398 -1.473 0.469 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.551 0.721 -0.143 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.540 -0.878 1.032 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.741 1.304 0.319 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.722 0.512 0.936 1.00 0.00 C ATOM 348 OH TYR A 26 -9.859 1.094 1.411 1.00 0.00 O ATOM 0 H TYR A 26 -3.651 0.033 0.181 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.662 -2.566 0.775 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.809 -0.586 -1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.687 -2.103 -1.543 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.279 -2.546 0.501 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.746 1.345 -0.503 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.275 -1.487 1.537 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.902 2.365 0.199 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.204 0.571 2.164 1.00 0.00 H new ATOM 357 N CYS A 27 -3.426 -4.148 -0.816 1.00 0.00 N ATOM 358 CA CYS A 27 -2.596 -5.077 -1.576 1.00 0.00 C ATOM 359 C CYS A 27 -3.419 -5.983 -2.483 1.00 0.00 C ATOM 360 O CYS A 27 -4.506 -6.404 -2.099 1.00 0.00 O ATOM 361 CB CYS A 27 -1.628 -5.859 -0.684 1.00 0.00 C ATOM 362 SG CYS A 27 -0.699 -4.840 0.478 1.00 0.00 S ATOM 0 H CYS A 27 -4.139 -4.610 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.977 -4.468 -2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.191 -6.606 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.925 -6.399 -1.318 1.00 0.00 H new ATOM 366 N LYS A 28 -2.908 -6.271 -3.690 1.00 0.00 N ATOM 367 CA LYS A 28 -3.596 -7.147 -4.633 1.00 0.00 C ATOM 368 C LYS A 28 -3.487 -8.595 -4.151 1.00 0.00 C ATOM 369 O LYS A 28 -4.417 -9.382 -4.307 1.00 0.00 O ATOM 370 CB LYS A 28 -3.040 -6.976 -6.057 1.00 0.00 C ATOM 371 CG LYS A 28 -3.128 -5.513 -6.516 1.00 0.00 C ATOM 372 CD LYS A 28 -2.873 -5.357 -8.023 1.00 0.00 C ATOM 373 CE LYS A 28 -3.070 -3.903 -8.494 1.00 0.00 C ATOM 374 NZ LYS A 28 -1.939 -3.011 -8.149 1.00 0.00 N ATOM 0 H LYS A 28 -2.018 -5.906 -4.030 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.650 -6.873 -4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.002 -7.307 -6.087 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.597 -7.610 -6.746 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.115 -5.118 -6.274 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.402 -4.917 -5.963 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.857 -5.679 -8.254 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.548 -6.011 -8.575 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.211 -3.896 -9.575 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.983 -3.507 -8.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.301 -2.061 -7.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.437 -3.391 -7.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.284 -2.953 -8.955 1.00 0.00 H new ATOM 384 N THR A 29 -2.349 -8.940 -3.545 1.00 0.00 N ATOM 385 CA THR A 29 -2.157 -10.124 -2.751 1.00 0.00 C ATOM 386 C THR A 29 -0.940 -9.822 -1.877 1.00 0.00 C ATOM 387 O THR A 29 -0.415 -8.706 -1.878 1.00 0.00 O ATOM 388 CB THR A 29 -2.008 -11.378 -3.633 1.00 0.00 C ATOM 389 OG1 THR A 29 -1.833 -12.521 -2.816 1.00 0.00 O ATOM 390 CG2 THR A 29 -0.836 -11.277 -4.616 1.00 0.00 C ATOM 0 H THR A 29 -1.508 -8.367 -3.606 1.00 0.00 H new ATOM 0 HA THR A 29 -3.018 -10.358 -2.125 1.00 0.00 H new ATOM 0 HB THR A 29 -2.922 -11.462 -4.220 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.892 -12.794 -2.833 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.780 -12.189 -5.211 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.987 -10.422 -5.276 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.094 -11.148 -4.062 1.00 0.00 H new ATOM 398 N THR A 30 -0.506 -10.823 -1.131 1.00 0.00 N ATOM 399 CA THR A 30 0.608 -10.753 -0.195 1.00 0.00 C ATOM 400 C THR A 30 1.162 -12.159 0.040 1.00 0.00 C ATOM 401 O THR A 30 2.358 -12.388 -0.097 1.00 0.00 O ATOM 402 CB THR A 30 0.168 -10.075 1.117 1.00 0.00 C ATOM 403 OG1 THR A 30 -0.605 -8.921 0.856 1.00 0.00 O ATOM 404 CG2 THR A 30 1.376 -9.666 1.963 1.00 0.00 C ATOM 0 H THR A 30 -0.937 -11.747 -1.161 1.00 0.00 H new ATOM 0 HA THR A 30 1.406 -10.141 -0.616 1.00 0.00 H new ATOM 0 HB THR A 30 -0.430 -10.804 1.664 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.042 -8.123 0.945 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.033 -9.191 2.882 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.964 -10.550 2.210 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.993 -8.965 1.401 1.00 0.00 H new HETATM 412 N NH2 A 31 0.295 -13.112 0.381 1.00 0.00 N TER 415 NH2 A 31